From 3bc47be714b0684d143c8aa5524ffb6baf87e1ec Mon Sep 17 00:00:00 2001 From: Yeongdo Park Date: Tue, 27 Nov 2018 15:37:38 -0500 Subject: [PATCH] ct2foam converted GRI Mech 3.0 --- GRI30/reactions | 5579 +++++++++++++++++++++++++++++++++++++++++++++++ GRI30/thermos | 1166 ++++++++++ 2 files changed, 6745 insertions(+) create mode 100644 GRI30/reactions create mode 100644 GRI30/thermos diff --git a/GRI30/reactions b/GRI30/reactions new file mode 100644 index 0000000..36112b6 --- /dev/null +++ b/GRI30/reactions @@ -0,0 +1,5579 @@ +species +53 +( +H2 +H +O +O2 +OH +H2O +HO2 +H2O2 +C +CH +CH2 +CH2(S) +CH3 +CH4 +CO +CO2 +HCO +CH2O +CH2OH +CH3O +CH3OH +C2H +C2H2 +C2H3 +C2H4 +C2H5 +C2H6 +HCCO +CH2CO +HCCOH +N +NH +NH2 +NH3 +NNH +NO +NO2 +N2O +HNO +CN +HCN +H2CN +HCNN +HCNO +HOCN +HNCO +NCO +N2 +AR +C3H7 +C3H8 +CH2CHO +CH3CHO +) +; + +reactions +{ + un-named-reaction-0 + { + type reversiblethirdBodyArrheniusReaction; + reaction "2O = O2"; + A 1.2e+11; + beta -1; + Ta 0; + coeffs +53 +( +(H2 2.4) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 15.4) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.75) +(CO2 3.6) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.83) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + un-named-reaction-1 + { + type reversiblethirdBodyArrheniusReaction; + reaction "H + O = OH"; + A 5e+11; + beta -1; + Ta 0; + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + un-named-reaction-2 + { + type reversibleArrheniusReaction; + reaction "H2 + O = H + OH"; + A 38.7; + beta 2.7; + Ta 3150.15; + } + un-named-reaction-3 + { + type reversibleArrheniusReaction; + reaction "HO2 + O = O2 + OH"; + A 2e+10; + beta 0; + Ta 0; + } + un-named-reaction-4 + { + type reversibleArrheniusReaction; + reaction "H2O2 + O = HO2 + OH"; + A 9630; + beta 2; + Ta 2012.88; + } + un-named-reaction-5 + { + type reversibleArrheniusReaction; + reaction "CH + O = CO + H"; + A 5.7e+10; + beta 0; + Ta 0; + } + un-named-reaction-6 + { + type reversibleArrheniusReaction; + reaction "CH2 + O = H + HCO"; + A 8e+10; + beta 0; + Ta 0; + } + un-named-reaction-7 + { + type reversibleArrheniusReaction; + reaction "CH2(S) + O = CO + H2"; + A 1.5e+10; + beta 0; + Ta 0; + } + un-named-reaction-8 + { + type reversibleArrheniusReaction; + reaction "CH2(S) + O = H + HCO"; + A 1.5e+10; + beta 0; + Ta 0; + } + un-named-reaction-9 + { + type reversibleArrheniusReaction; + reaction "CH3 + O = CH2O + H"; + A 5.06e+10; + beta 0; + Ta 0; + } + un-named-reaction-10 + { + type reversibleArrheniusReaction; + reaction "CH4 + O = CH3 + OH"; + A 1.02e+06; + beta 1.5; + Ta 4327.69; + } + un-named-reaction-11 + { + type reversibleArrheniusLindemannFallOffReaction; + reaction "CO + O = CO2"; + k0 + { + A 6.02e+08; + beta 0; + Ta 1509.66; + } + kInf + { + A 1.8e+07; + beta 0; + Ta 1200.18; + } + F + { + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 6) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 3.5) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.5) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-12 + { + type reversibleArrheniusReaction; + reaction "HCO + O = CO + OH"; + A 3e+10; + beta 0; + Ta 0; + } + un-named-reaction-13 + { + type reversibleArrheniusReaction; + reaction "HCO + O = CO2 + H"; + A 3e+10; + beta 0; + Ta 0; + } + un-named-reaction-14 + { + type reversibleArrheniusReaction; + reaction "CH2O + O = HCO + OH"; + A 3.9e+10; + beta 0; + Ta 1781.4; + } + un-named-reaction-15 + { + type reversibleArrheniusReaction; + reaction "CH2OH + O = CH2O + OH"; + A 1e+10; + beta 0; + Ta 0; + } + un-named-reaction-16 + { + type reversibleArrheniusReaction; + reaction "CH3O + O = CH2O + OH"; + A 1e+10; + beta 0; + Ta 0; + } + un-named-reaction-17 + { + type reversibleArrheniusReaction; + reaction "CH3OH + O = CH2OH + OH"; + A 388; + beta 2.5; + Ta 1559.98; + } + un-named-reaction-18 + { + type reversibleArrheniusReaction; + reaction "CH3OH + O = CH3O + OH"; + A 130; + beta 2.5; + Ta 2516.1; + } + un-named-reaction-19 + { + type reversibleArrheniusReaction; + reaction "C2H + O = CH + CO"; + A 5e+10; + beta 0; + Ta 0; + } + un-named-reaction-20 + { + type reversibleArrheniusReaction; + reaction "C2H2 + O = H + HCCO"; + A 13500; + beta 2; + Ta 956.117; + } + un-named-reaction-21 + { + type reversibleArrheniusReaction; + reaction "C2H2 + O = C2H + OH"; + A 4.6e+16; + beta -1.41; + Ta 14568.2; + } + un-named-reaction-22 + { + type reversibleArrheniusReaction; + reaction "C2H2 + O = CH2 + CO"; + A 6940; + beta 2; + Ta 956.117; + } + un-named-reaction-23 + { + type reversibleArrheniusReaction; + reaction "C2H3 + O = CH2CO + H"; + A 3e+10; + beta 0; + Ta 0; + } + un-named-reaction-24 + { + type reversibleArrheniusReaction; + reaction "C2H4 + O = CH3 + HCO"; + A 12500; + beta 1.83; + Ta 110.708; + } + un-named-reaction-25 + { + type reversibleArrheniusReaction; + reaction "C2H5 + O = CH2O + CH3"; + A 2.24e+10; + beta 0; + Ta 0; + } + un-named-reaction-26 + { + type reversibleArrheniusReaction; + reaction "C2H6 + O = C2H5 + OH"; + A 89800; + beta 1.92; + Ta 2863.32; + } + un-named-reaction-27 + { + type reversibleArrheniusReaction; + reaction "HCCO + O = 2CO + H"; + A 1e+11; + beta 0; + Ta 0; + } + un-named-reaction-28 + { + type reversibleArrheniusReaction; + reaction "CH2CO + O = HCCO + OH"; + A 1e+10; + beta 0; + Ta 4025.76; + } + un-named-reaction-29 + { + type reversibleArrheniusReaction; + reaction "CH2CO + O = CH2 + CO2"; + A 1.75e+09; + beta 0; + Ta 679.346; + } + un-named-reaction-30 + { + type reversibleArrheniusReaction; + reaction "CO + O2 = CO2 + O"; + A 2.5e+09; + beta 0; + Ta 24053.9; + } + un-named-reaction-31 + { + type reversibleArrheniusReaction; + reaction "CH2O + O2 = HCO + HO2"; + A 1e+11; + beta 0; + Ta 20128.8; + } + un-named-reaction-32 + { + type reversiblethirdBodyArrheniusReaction; + reaction "H + O2 = HO2"; + A 2.8e+12; + beta -0.86; + Ta 0; + coeffs +53 +( +(H2 1) +(H 1) +(O 1) +(O2 0) +(OH 1) +(H2O 0) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 1) +(CO 0.75) +(CO2 1.5) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 1.5) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 0) +(AR 0) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + un-named-reaction-33 + { + type reversibleArrheniusReaction; + reaction "H + 2O2 = HO2 + O2"; + A 2.08e+13; + beta -1.24; + Ta 0; + } + un-named-reaction-34 + { + type reversibleArrheniusReaction; + reaction "H + H2O + O2 = H2O + HO2"; + A 1.126e+13; + beta -0.76; + Ta 0; + } + un-named-reaction-35 + { + type reversibleArrheniusReaction; + reaction "H + N2 + O2 = HO2 + N2"; + A 2.6e+13; + beta -1.24; + Ta 0; + } + un-named-reaction-36 + { + type reversibleArrheniusReaction; + reaction "AR + H + O2 = AR + HO2"; + A 7e+11; + beta -0.8; + Ta 0; + } + un-named-reaction-37 + { + type reversibleArrheniusReaction; + reaction "H + O2 = O + OH"; + A 2.65e+13; + beta -0.6707; + Ta 8575.36; + } + un-named-reaction-38 + { + type reversiblethirdBodyArrheniusReaction; + reaction "2H = H2"; + A 1e+12; + beta -1; + Ta 0; + coeffs +53 +( +(H2 0) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 0) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1) +(CO2 0) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.63) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + un-named-reaction-39 + { + type reversibleArrheniusReaction; + reaction "2H + H2 = 2H2"; + A 9e+10; + beta -0.6; + Ta 0; + } + un-named-reaction-40 + { + type reversibleArrheniusReaction; + reaction "2H + H2O = H2 + H2O"; + A 6e+13; + beta -1.25; + Ta 0; + } + un-named-reaction-41 + { + type reversibleArrheniusReaction; + reaction "CO2 + 2H = CO2 + H2"; + A 5.5e+14; + beta -2; + Ta 0; + } + un-named-reaction-42 + { + type reversiblethirdBodyArrheniusReaction; + reaction "H + OH = H2O"; + A 2.2e+16; + beta -2; + Ta 0; + coeffs +53 +( +(H2 0.73) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 3.65) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1) +(CO2 1) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.38) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + un-named-reaction-43 + { + type reversibleArrheniusReaction; + reaction "H + HO2 = H2O + O"; + A 3.97e+09; + beta 0; + Ta 337.66; + } + un-named-reaction-44 + { + type reversibleArrheniusReaction; + reaction "H + HO2 = H2 + O2"; + A 4.48e+10; + beta 0; + Ta 537.438; + } + un-named-reaction-45 + { + type reversibleArrheniusReaction; + reaction "H + HO2 = 2OH"; + A 8.4e+10; + beta 0; + Ta 319.544; + } + un-named-reaction-46 + { + type reversibleArrheniusReaction; + reaction "H + H2O2 = H2 + HO2"; + A 12100; + beta 2; + Ta 2616.74; + } + un-named-reaction-47 + { + type reversibleArrheniusReaction; + reaction "H + H2O2 = H2O + OH"; + A 1e+10; + beta 0; + Ta 1811.59; + } + un-named-reaction-48 + { + type reversibleArrheniusReaction; + reaction "CH + H = C + H2"; + A 1.65e+11; + beta 0; + Ta 0; + } + un-named-reaction-49 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH2 + H = CH3"; + k0 + { + A 1.04e+20; + beta -2.76; + Ta 805.151; + } + kInf + { + A 6e+11; + beta 0; + Ta 0; + } + F + { + alpha 0.562; + Tsss 91; + Ts 5836; + Tss 8552; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-50 + { + type reversibleArrheniusReaction; + reaction "CH2(S) + H = CH + H2"; + A 3e+10; + beta 0; + Ta 0; + } + un-named-reaction-51 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH3 + H = CH4"; + k0 + { + A 2.62e+27; + beta -4.76; + Ta 1227.86; + } + kInf + { + A 1.39e+13; + beta -0.534; + Ta 269.726; + } + F + { + alpha 0.783; + Tsss 74; + Ts 2941; + Tss 6964; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 3) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-52 + { + type reversibleArrheniusReaction; + reaction "CH4 + H = CH3 + H2"; + A 660000; + beta 1.62; + Ta 5454.9; + } + un-named-reaction-53 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "H + HCO = CH2O"; + k0 + { + A 2.47e+18; + beta -2.57; + Ta 213.868; + } + kInf + { + A 1.09e+09; + beta 0.48; + Ta -130.837; + } + F + { + alpha 0.7824; + Tsss 271; + Ts 2755; + Tss 6570; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-54 + { + type reversibleArrheniusReaction; + reaction "H + HCO = CO + H2"; + A 7.34e+10; + beta 0; + Ta 0; + } + un-named-reaction-55 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH2O + H = CH2OH"; + k0 + { + A 1.27e+26; + beta -4.82; + Ta 3286.02; + } + kInf + { + A 5.4e+08; + beta 0.454; + Ta 1811.59; + } + F + { + alpha 0.7187; + Tsss 103; + Ts 1291; + Tss 4160; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 1) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-56 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH2O + H = CH3O"; + k0 + { + A 2.2e+24; + beta -4.8; + Ta 2797.9; + } + kInf + { + A 5.4e+08; + beta 0.454; + Ta 1308.37; + } + F + { + alpha 0.758; + Tsss 94; + Ts 1555; + Tss 4200; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 1) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-57 + { + type reversibleArrheniusReaction; + reaction "CH2O + H = H2 + HCO"; + A 57400; + beta 1.9; + Ta 1379.83; + } + un-named-reaction-58 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH2OH + H = CH3OH"; + k0 + { + A 4.36e+25; + beta -4.65; + Ta 2556.36; + } + kInf + { + A 1.055e+09; + beta 0.5; + Ta 43.2769; + } + F + { + alpha 0.6; + Tsss 100; + Ts 90000; + Tss 10000; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 1) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-59 + { + type reversibleArrheniusReaction; + reaction "CH2OH + H = CH2O + H2"; + A 2e+10; + beta 0; + Ta 0; + } + un-named-reaction-60 + { + type reversibleArrheniusReaction; + reaction "CH2OH + H = CH3 + OH"; + A 1.65e+08; + beta 0.65; + Ta -142.914; + } + un-named-reaction-61 + { + type reversibleArrheniusReaction; 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+ reaction "C2H4 + H = C2H5"; + k0 + { + A 6e+35; + beta -7.62; + Ta 3507.44; + } + kInf + { + A 5.4e+08; + beta 0.454; + Ta 915.86; + } + F + { + alpha 0.9753; + Tsss 210; + Ts 984; + Tss 4374; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-74 + { + type reversibleArrheniusReaction; + reaction "C2H4 + H = C2H3 + H2"; + A 1325; + beta 2.53; + Ta 6159.41; + } + un-named-reaction-75 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "C2H5 + H = C2H6"; + k0 + { + A 1.99e+35; + beta -7.08; + Ta 3364.02; + } + kInf + { + A 5.21e+14; + beta -0.99; + Ta 795.087; + } + F + { + alpha 0.8422; + Tsss 125; + Ts 2219; + Tss 6882; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-76 + { + type reversibleArrheniusReaction; + reaction "C2H5 + H = C2H4 + H2"; + A 2e+09; + beta 0; + Ta 0; + } + un-named-reaction-77 + { + type reversibleArrheniusReaction; + reaction "C2H6 + H = C2H5 + H2"; + A 115000; + beta 1.9; + Ta 3789.24; + } + un-named-reaction-78 + { + type reversibleArrheniusReaction; 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+ reaction "C3H7 + H = C2H5 + CH3"; + A 4060; + beta 2.19; + Ta 447.865; + } + un-named-reaction-321 + { + type reversibleArrheniusReaction; + reaction "C3H7 + OH = C2H5 + CH2OH"; + A 2.41e+10; + beta 0; + Ta 0; + } + un-named-reaction-322 + { + type reversibleArrheniusReaction; + reaction "C3H7 + HO2 = C3H8 + O2"; + A 2.55e+07; + beta 0.255; + Ta -474.536; + } + un-named-reaction-323 + { + type irreversibleArrheniusReaction; + reaction "C3H7 + HO2 = C2H5 + CH2O + OH"; + A 2.41e+10; + beta 0; + Ta 0; + } + un-named-reaction-324 + { + type reversibleArrheniusReaction; + reaction "C3H7 + CH3 = 2C2H5"; + A 1.927e+10; + beta -0.32; + Ta 0; + } +} diff --git a/GRI30/thermos b/GRI30/thermos new file mode 100644 index 0000000..52cff61 --- /dev/null +++ b/GRI30/thermos @@ -0,0 +1,1166 @@ +H2 +{ + specie + { + nMoles 1; + molWeight 2.01588; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.3372792000E+00 -4.9402473100E-05 4.9945677800E-07 -1.7956639400E-10 2.0025537600E-14 -9.5015892200E+02 -3.2050233100E+00 ); 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